Materials Data on KSm(SeO4)2 by Materials Project

Abstract

KSm(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.14 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.70 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Sm3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Se6+ atom.